CID 425348

2-(2-aminoethylthio)benzoic acid

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1=CC=C(C(=C1)C(=O)O)SCCN

InChI

InChI=1S/C9H11NO2S/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)

InChIKey

QMPRDIBFLDNMPD-UHFFFAOYSA-N

Compound name

2-(2-aminoethylsulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 197.05106 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.05834	141.1
[M+Na]+	220.04028	151.3
[M+NH4]+	215.08488	149.0
[M+K]+	236.01422	144.2
[M-H]-	196.04378	142.7
[M+Na-2H]-	218.02573	146.0
[M]+	197.05051	143.2
[M]-	197.05161	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe